Al-doped graphene-like BN nanosheet as a sensor for para-nitrophenol: DFT study

• Published in: Superlattices and microstructures Vol. 59; pp. 115 - 122
• Main Authors: Peyghan, Ali Ahmadi, Noei, Maziar, Yourdkhani, Sirous
• Format: Journal Article
• Language: English
• Published: Elsevier Ltd 01.07.2013
• Subjects: Adsorption; Aluminum; Boron nitride; Computational study; Density; DFT; Energy gap; Gas sensor; Graphene; Nuclear power generation; Sensors; Surface chemistry; Gas sensor; DFT; Graphene; Computational study

[Display omitted] •Sensitivity of pristine and Al-doped BN sheets to para-nitrophenol (p-NP) was studied.•p-NP adsorption on the pristine sheet is endothermic and unfavorable.•By Al-doping, the sheet becomes more reactive to p-NP.•Upon p-NP adsorption, Al-doped BN sheet becomes a p-type semiconducto...